methyl 4-chloro-3-fluorobenzoate

• ChemBase ID: 69255
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: C(=O)(c1cc(c(cc1)Cl)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChIKey: ZVXWVVRTWLVZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-chloro-3-fluorobenzoate
• Synonyms: Methyl 4-chloro-3-fluorobenzoate; Methyl-4-chloro-3-fluorobenzoate

Database IDs

• CAS Number: 206362-87-0
• MDL Number: MFCD00209299
• PubChem SID: 162034982
• PubChem CID: 2780856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7234695
• LogD (pH = 7.4): 2.7234695
• Log P: 2.7234695
• Molar Refractivity: 43.1045 cm^3
• Polarizability: 16.4484 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%